Structure of PDB 3max Chain C Binding Site BS03

Receptor Information
>3max Chain C (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPH
KATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLF
EFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIV
LAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPG
TGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAV
VLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRN
VARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPE
YMEKIKQRLFENLRML
Ligand information
Ligand IDLLX
InChIInChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22)
InChIKeyZWLFHHHQRUYIBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc(ccc1N)c2ccccc2)c3ccccc3
CACTVS 3.370Nc1ccc(cc1NC(=O)c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc(c(c2)NC(=O)c3ccccc3)N
FormulaC19 H16 N2 O
NameN-(4-aminobiphenyl-3-yl)benzamide
ChEMBLCHEMBL271741
DrugBank
ZINCZINC000029126954
PDB chain3max Chain C Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3max Exploration of the HDAC2 foot pocket: Synthesis and SAR of substituted N-(2-aminophenyl)benzamides.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M35 R39 L144 H145 H146 G154 F155 C156 D181 H183 F210 L276 G305 G306 Y308
Binding residue
(residue number reindexed from 1)		M23 R27 L132 H133 H134 G142 F143 C144 D169 H171 F198 L264 G293 G294 Y296
Annotation score1
Binding affinityMOAD: ic50=0.027uM
BindingDB: IC50=900nM
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity

View graph for
Molecular Function
External links
PDB RCSB:3max, PDBe:3max, PDBj:3max
PDBsum3max
PubMed20392638
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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